1-(5-chloro-1,3-benzothiazol-2-yl)-4-ethenylpyrrolidin-2-one

C13H11ClN2OS — CID 168686640

IUPAC1-(5-chloro-1,3-benzothiazol-2-yl)-4-ethenylpyrrolidin-2-one
SMILESC=CC1CC(=O)N(c2nc3cc(Cl)ccc3s2)C1
InChIInChI=1S/C13H11ClN2OS/c1-2-8-5-12(17)16(7-8)13-15-10-6-9(14)3-4-11(10)18-13/h2-4,6,8H,1,5,7H2
InChIKeyCGOOMHKSKPUVDA-UHFFFAOYSA-N
MW278.76 g/mol
LogP3.49
Rot. Bonds2

About 1-(5-chloro-1,3-benzothiazol-2-yl)-4-ethenylpyrrolidin-2-one

1-(5-chloro-1,3-benzothiazol-2-yl)-4-ethenylpyrrolidin-2-one (PubChem CID 168686640) has the molecular formula C13H11ClN2OS and a molecular weight of 278.76 g/mol. Its IUPAC name is 1-(5-chloro-1,3-benzothiazol-2-yl)-4-ethenylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(5-chloro-1,3-benzothiazol-2-yl)-4-ethenylpyrrolidin-2-one
PubChem CID168686640
Molecular FormulaC13H11ClN2OS
Molecular Weight278.76 g/mol
Exact Mass278.03
IUPAC Name1-(5-chloro-1,3-benzothiazol-2-yl)-4-ethenylpyrrolidin-2-one
SMILESC=CC1CC(=O)N(c2nc3cc(Cl)ccc3s2)C1
InChIInChI=1S/C13H11ClN2OS/c1-2-8-5-12(17)16(7-8)13-15-10-6-9(14)3-4-11(10)18-13/h2-4,6,8H,1,5,7H2
InChIKeyCGOOMHKSKPUVDA-UHFFFAOYSA-N
XLogP3.49
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.76
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-ethenyl-1-(5-fluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168686641
4-ethenyl-1-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168684485
1-(5-chloro-1,3-benzothiazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672323
1-(5-bromo-1,3-benzothiazol-2-yl)-4-chloropyrrolidin-2-one
CID 168689967
4-chloro-1-(5-fluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168689970
1-(5-bromo-1,3-benzothiazol-2-yl)-4-(bromomethyl)pyrrolidin-2-one
CID 168506318
1-(2,6-dichloro-4-pyridinyl)-4-ethenylpyrrolidin-2-one
CID 168686355
1-(5-chloro-2-hydroxyphenyl)-4-ethenylpyrrolidin-2-one
CID 168685740
[1-(6-chloro-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677837
4-ethenyl-1-(2,4,6-trichlorophenyl)pyrrolidin-2-one
CID 168685589
1-[5-chloro-2-(trifluoromethyl)phenyl]-4-ethenylpyrrolidin-2-one
CID 168686213
4-amino-1-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168699556

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1,3-benzothiazol-2-yl)-4-ethenylpyrrolidin-2-one?
The IUPAC name of 1-(5-chloro-1,3-benzothiazol-2-yl)-4-ethenylpyrrolidin-2-one (CID 168686640) is 1-(5-chloro-1,3-benzothiazol-2-yl)-4-ethenylpyrrolidin-2-one.
What is the SMILES notation for 1-(5-chloro-1,3-benzothiazol-2-yl)-4-ethenylpyrrolidin-2-one?
The canonical SMILES for 1-(5-chloro-1,3-benzothiazol-2-yl)-4-ethenylpyrrolidin-2-one is C=CC1CC(=O)N(c2nc3cc(Cl)ccc3s2)C1.
What is the InChIKey of 1-(5-chloro-1,3-benzothiazol-2-yl)-4-ethenylpyrrolidin-2-one?
The InChIKey is CGOOMHKSKPUVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2OS/c1-2-8-5-12(17)16(7-8)13-15-10-6-9(14)3-4-11(10)18-13/h2-4,6,8H,1,5,7H2.
What are the key properties of 1-(5-chloro-1,3-benzothiazol-2-yl)-4-ethenylpyrrolidin-2-one?
1-(5-chloro-1,3-benzothiazol-2-yl)-4-ethenylpyrrolidin-2-one has a molecular weight of 278.76 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1,3-benzothiazol-2-yl)-4-ethenylpyrrolidin-2-one is sourced from PubChem (CID 168686640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).